About 4-[5-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-3,4-dinitrothiophen-2-yl]-N,N-bis(4-bromophenyl)aniline
4-[5-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-3,4-dinitrothiophen-2-yl]-N,N-bis(4-bromophenyl)aniline (PubChem CID 146441304) has the molecular formula C40H24Br4N4O4S
and a molecular weight of 976.34 g/mol. Its IUPAC name is 4-[5-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-3,4-dinitrothiophen-2-yl]-N,N-bis(4-bromophenyl)aniline.
Molecular Properties
| Compound Name | 4-[5-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-3,4-dinitrothiophen-2-yl]-N,N-bis(4-bromophenyl)aniline |
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| PubChem CID | 146441304 |
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| Molecular Formula | C40H24Br4N4O4S |
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| Molecular Weight | 976.34 g/mol |
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| Exact Mass | 971.83 |
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| IUPAC Name | 4-[5-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-3,4-dinitrothiophen-2-yl]-N,N-bis(4-bromophenyl)aniline |
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| SMILES | O=[N+]([O-])c1c(-c2ccc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)sc(-c2ccc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)c1[N+](=O)[O-] |
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| InChI | InChI=1S/C40H24Br4N4O4S/c41-27-5-17-33(18-6-27)45(34-19-7-28(42)8-20-34)31-13-1-25(2-14-31)39-37(47(49)50)38(48(51)52)40(53-39)26-3-15-32(16-4-26)46(35-21-9-29(43)10-22-35)36-23-11-30(44)12-24-36/h1-24H |
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| InChIKey | PSQQIJBFQSNRPN-UHFFFAOYSA-N |
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| XLogP | 14.89 |
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| TPSA | 92.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 976.34 |
| LogP ≤ 5 | 14.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-3,4-dinitrothiophen-2-yl]-N,N-bis(4-bromophenyl)aniline?
The IUPAC name of 4-[5-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-3,4-dinitrothiophen-2-yl]-N,N-bis(4-bromophenyl)aniline (CID 146441304) is 4-[5-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-3,4-dinitrothiophen-2-yl]-N,N-bis(4-bromophenyl)aniline.
What is the SMILES notation for 4-[5-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-3,4-dinitrothiophen-2-yl]-N,N-bis(4-bromophenyl)aniline?
The canonical SMILES for 4-[5-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-3,4-dinitrothiophen-2-yl]-N,N-bis(4-bromophenyl)aniline is O=[N+]([O-])c1c(-c2ccc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)sc(-c2ccc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[5-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-3,4-dinitrothiophen-2-yl]-N,N-bis(4-bromophenyl)aniline?
The InChIKey is PSQQIJBFQSNRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24Br4N4O4S/c41-27-5-17-33(18-6-27)45(34-19-7-28(42)8-20-34)31-13-1-25(2-14-31)39-37(47(49)50)38(48(51)52)40(53-39)26-3-15-32(16-4-26)46(35-21-9-29(43)10-22-35)36-23-11-30(44)12-24-36/h1-24H.
What are the key properties of 4-[5-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-3,4-dinitrothiophen-2-yl]-N,N-bis(4-bromophenyl)aniline?
4-[5-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-3,4-dinitrothiophen-2-yl]-N,N-bis(4-bromophenyl)aniline has a molecular weight of 976.34 g/mol, XLogP of 14.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-3,4-dinitrothiophen-2-yl]-N,N-bis(4-bromophenyl)aniline is sourced from PubChem (CID 146441304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).